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CHEMDIV-ZINC06895094

 MMsINC code: MMs01057118
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S1CCOC(C)=C1C(=O)Nc1ccc(cc1)CC(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C22H28N2O3S/c1-16-21(28-14-13-27-16)22(26)24-19-9-7-18(8-10-19)15-20(25)23-12-11-17-5-3-2-4-6-17/h5,7-10H,2-4,6,11-15H2,1H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -5.56778  SlogP: 4.16917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367984  Sterimol/B1: 2.76429  Sterimol/B2: 2.92756  Sterimol/B3: 5.29919
  Sterimol/B4: 6.46055  Sterimol/L: 22.8665 
 
 Surface and Volume Properties
  Accessible surface: 721.333  Positive charged surface: 517.751  Negative charged surface: 203.582  Volume: 393
  Hydrophobic surface: 598.364  Hydrophilic surface: 122.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.